methyl 2-acetamidohex-5-enoate

C9H15NO3 — CID 15391267

IUPACmethyl 2-acetamidohex-5-enoate
SMILESC=CCCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h4,8H,1,5-6H2,2-3H3,(H,10,11)
InChIKeyZBABYCNJHCYTQG-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds5

About methyl 2-acetamidohex-5-enoate

methyl 2-acetamidohex-5-enoate (PubChem CID 15391267) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 2-acetamidohex-5-enoate.

Molecular Properties

Compound Namemethyl 2-acetamidohex-5-enoate
PubChem CID15391267
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 2-acetamidohex-5-enoate
SMILESC=CCCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h4,8H,1,5-6H2,2-3H3,(H,10,11)
InChIKeyZBABYCNJHCYTQG-UHFFFAOYSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamidohex-5-enoate?
The IUPAC name of methyl 2-acetamidohex-5-enoate (CID 15391267) is methyl 2-acetamidohex-5-enoate.
What is the SMILES notation for methyl 2-acetamidohex-5-enoate?
The canonical SMILES for methyl 2-acetamidohex-5-enoate is C=CCCC(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetamidohex-5-enoate?
The InChIKey is ZBABYCNJHCYTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h4,8H,1,5-6H2,2-3H3,(H,10,11).
What are the key properties of methyl 2-acetamidohex-5-enoate?
methyl 2-acetamidohex-5-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamidohex-5-enoate is sourced from PubChem (CID 15391267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).